Structure of PDB 8qno Chain B Binding Site BS02

Receptor Information

>8qno Chain B (length=421) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MDCGKDYCVKDLSLAEEGWKKIDWVSRFMPVLQYIKREFEEKKPFKGVRI
AATLHLEMKTAFLLLTLKAGGAEVSAAASNPLSTQDDVVAALAKAGVKVY
AIRGESREQYYEFMHKALDIRPNIIIDDGADMISLVHKERQEMLDEIWGG
SEETTTGVIRLRAMEKAGILKFPVIAVNDSYMKYLFDNRYGTGQSTWDGI
MRATNLLIAGKNVVVVGYGWCGRGIAMRARGLGATVIVVEVDPIKALEAR
MDGFLVMDMKEAAKIGDIFVTATGNIKCIRREHFELMKDGAIMANAGHFD
VEIWKPDLEKLAVEINNPRPNVTEYKLKDGRRLYLLADGRLVNLVAADGH
PAEIMDMSFALQAKAAEYIKDNHERLEPKVYILPREIDEMVARIKLESMG
IKIEELTEEQKKYLESWEHGT

Ligand information

Ligand ID

NAD

InChI

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

Software	SMILES
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

8qno Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qno Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases.
Resolution	2.033 Å
Binding residue (original residue number in PDB)	T154 T155 T156 N188 G217 G219 W220 C221 E240 V241 K245 A272 T273 G274 N275 C278 A296 H298 N343 H350
Binding residue (residue number reindexed from 1)	T154 T155 T156 N188 G217 G219 W220 C221 E240 V241 K245 A272 T273 G274 N275 C278 A296 H298 N343 H350
Annotation score	2

External links

PDB	RCSB:8qno, PDBe:8qno, PDBj:8qno
PDBsum	8qno
PubMed	38548921
UniProt	P50251\|SAHH_PYRFU Adenosylhomocysteinase (Gene Name=ahcY)

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